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ALFAAESAR-ZINC05240414

 MMsINC code: MMs00025842
Type: Neutral
Formula: C26H28O5
SMILES:   O1CC(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1O
InChI:   InChI=1/C26H28O5/c27-26-25(30-18-22-14-8-3-9-15-22)24(29-17-21-12-6-2-7-13-21)23(19-31-26)28-16-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2/t23-,24-,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.505 g/mol  logS: -5.29183  SlogP: 4.8904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131501  Sterimol/B1: 2.097  Sterimol/B2: 3.83929  Sterimol/B3: 4.83581
  Sterimol/B4: 11.0421  Sterimol/L: 16.7852 
 
 Surface and Volume Properties
  Accessible surface: 746.927  Positive charged surface: 470.349  Negative charged surface: 276.578  Volume: 421.75
  Hydrophobic surface: 677.753  Hydrophilic surface: 69.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.